CCL:G: Problem with Frequency Calculation Gaussian 03
- From: "Adrian Villlegas" <adriano :
eps.mcgill.ca>
- Subject: CCL:G: Problem with Frequency Calculation Gaussian 03
- Date: Fri, 17 Feb 2006 12:54:54 -0500
Sent to CCL by: "Adrian Villlegas" [adriano-$-eps.mcgill.ca]
Hello everyone,
I was wondering if anybody can provide some help on the way to perform
succesfully a frequency calculation using Gaussian 03.
I have tried several times to run a frequency calculation (on a Pentium IV
machine) of a succesfully optimized ionrganic cluster - Hartree-Fock-6-31G(d,p)-
involving 50 atoms. The geometry optimization required the use of the
"modredundant" function in order to freeze some of the atoms in the
cluster.
I have run the frequency calculation in two modes: i) inlcuding the modredundant
function as in I did in the geometry optimisatin and ii) by unlocking all atoms
in the cluster (modredundant option not considered), in both cases I used the
same basis set as used for the geometry optimization: 6-31G(d,p). Thus far, the
calculation runs until a point where the program crashes and a: "severe
error message 2070" is displayed
Below I have copy-pasted the last section of the incompleted calculation as
displayed in the output file:
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Restarting incremental Fock formation.
SCF Done: E(RHF) = -8605.99834357 A.U. after 21 cycles
Convg = 0.5842D-08 -V/T = 2.0012
S**2 = 0.0000
Range of M.O.s used for correlation: 1 797
NBasis= 797 NAE= 235 NBE= 235 NFC= 0 NFV= 0
NROrb= 797 NOA= 235 NOB= 235 NVA= 562 NVB= 562
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2.
There are 3 degrees of freedom in the 1st order CPHF.
3 vectors were produced by pass 0.
AX will form 3 AO Fock derivatives at one time.
3 vectors were produced by pass 1.
3 vectors were produced by pass 2.
3 vectors were produced by pass 3.
3 vectors were produced by pass 4.
3 vectors were produced by pass 5.
3 vectors were produced by pass 6.
3 vectors were produced by pass 7.
3 vectors were produced by pass 8.
3 vectors were produced by pass 9.
3 vectors were produced by pass 10.
3 vectors were produced by pass 11.
3 vectors were produced by pass 12.
3 vectors were produced by pass 13.
3 vectors were produced by pass 14.
3 vectors were produced by pass 15.
3 vectors were produced by pass 16.
3 vectors were produced by pass 17.
Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 54 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 18 centers at a time, making 3 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 52 IRICut= 52 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
Raff turned off since only 49.75% of shell-pairs survive.
There are 156 degrees of freedom in the 1st order CPHF.
153 vectors were produced by pass 0.
AX will form 51 AO Fock derivatives at one time.
153 vectors were produced by pass 1.
writwa
Thanks a lot for your feedback
Adrin